The parallel efficiency report implemented provides not only an estimate of the efficiency
of a CASTEP calculation, but also comments and suggestions based on the parallelisation chosen. It should
prove a strong aid to all CASTEP users on HECToR in selecting a suitable processor count, and will not only
promote efficient use of the machine, but will encourage highly parallel runs using the improvements described in
Section 1 , Section 3 and previous dCSE projects for CASTEP( , ,
 and ).
This will enable scientists to fully exploit the service and extend the range of cutting-edge science. In
addition it will aid in other benchmarking and optimisation exercises.
These changes have been incorporated into the main CASTEP source code, and released worldwide in CASTEP 6.1.